FMO DATABASE

FMODB ID: LGRN9

Calculation Name: 4LRT-B-Xray547

Preferred Name:

Target Type:

Ligand Name: coenzyme a | pyruvic acid

Ligand 3-letter code: COA | PYR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4LRT

Chain ID: B

ChEMBL ID:

UniProt ID: D1A3K7

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	295
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3868910.597073
FMO2-HF: Nuclear repulsion	3759201.467802
FMO2-HF: Total energy	-109709.129271
FMO2-MP2: Total energy	-110027.225419

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:20:HIS)

Summations of interaction energy for fragment #1(A:20:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-833.908	-822.256	36.573	-26.042	-22.18	-0.317

Interaction energy analysis for fragmet #1(A:20:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.583 / q_NPA : 1.761

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	22	GLY	0	0.024	0.019	3.433	9.415	12.549	-0.021	-1.609	-1.504	-0.007
4	A	23	LYS	1	0.901	0.959	5.013	43.731	43.746	-0.001	-0.004	-0.009	0.000
293	A	312	ALA	0	-0.006	0.014	4.766	-8.142	-8.016	-0.001	-0.034	-0.090	0.000
294	A	313	GLN	0	-0.090	-0.063	2.406	-25.477	-21.600	2.406	-2.674	-3.608	-0.029
295	A	314	ALA	-1	-0.787	-0.851	1.723	-300.953	-296.453	34.190	-21.721	-16.969	-0.281
5	A	24	ALA	0	0.038	0.030	5.954	-0.906	-0.906	0.000	0.000	0.000	0.000
6	A	25	VAL	0	-0.001	-0.002	7.288	5.024	5.024	0.000	0.000	0.000	0.000
7	A	26	ALA	0	0.006	0.001	10.709	-0.670	-0.670	0.000	0.000	0.000	0.000
8	A	27	ALA	0	0.030	0.014	13.055	2.469	2.469	0.000	0.000	0.000	0.000
9	A	28	ILE	0	-0.039	-0.013	16.632	-0.761	-0.761	0.000	0.000	0.000	0.000
10	A	29	VAL	0	0.052	0.020	19.277	1.372	1.372	0.000	0.000	0.000	0.000
11	A	30	GLY	0	0.031	0.011	22.170	0.103	0.103	0.000	0.000	0.000	0.000
12	A	31	PRO	0	-0.018	-0.007	25.186	-0.309	-0.309	0.000	0.000	0.000	0.000
13	A	32	GLY	0	-0.002	0.003	26.430	0.909	0.909	0.000	0.000	0.000	0.000
14	A	33	ASN	0	-0.038	-0.032	27.209	-0.602	-0.602	0.000	0.000	0.000	0.000
15	A	34	ILE	0	0.053	0.026	22.964	-0.227	-0.227	0.000	0.000	0.000	0.000
16	A	35	GLY	0	0.106	0.055	22.446	-0.963	-0.963	0.000	0.000	0.000	0.000
17	A	36	THR	0	-0.001	-0.023	22.485	-0.897	-0.897	0.000	0.000	0.000	0.000
18	A	37	ASP	-1	-0.789	-0.888	23.650	-25.489	-25.489	0.000	0.000	0.000	0.000
19	A	38	LEU	0	0.011	0.010	16.900	-0.448	-0.448	0.000	0.000	0.000	0.000
20	A	39	LEU	0	0.003	0.010	18.829	-1.377	-1.377	0.000	0.000	0.000	0.000
21	A	40	ILE	0	-0.041	-0.020	19.300	-0.810	-0.810	0.000	0.000	0.000	0.000
22	A	41	LYS	1	0.718	0.826	17.969	26.516	26.516	0.000	0.000	0.000	0.000
23	A	42	LEU	0	0.014	0.006	13.485	-1.394	-1.394	0.000	0.000	0.000	0.000
24	A	43	GLN	0	-0.056	-0.038	14.656	-0.900	-0.900	0.000	0.000	0.000	0.000
25	A	44	ARG	1	0.783	0.870	16.862	29.787	29.787	0.000	0.000	0.000	0.000
26	A	45	SER	0	-0.033	-0.031	11.294	-1.631	-1.631	0.000	0.000	0.000	0.000
27	A	46	GLU	-1	-0.911	-0.956	10.039	-43.069	-43.069	0.000	0.000	0.000	0.000
28	A	47	HIS	0	-0.077	-0.043	5.765	-2.631	-2.631	0.000	0.000	0.000	0.000
29	A	48	ILE	0	-0.010	-0.002	7.537	-3.873	-3.873	0.000	0.000	0.000	0.000
30	A	49	GLU	-1	-0.841	-0.907	10.291	-37.766	-37.766	0.000	0.000	0.000	0.000
31	A	50	VAL	0	-0.032	-0.019	12.865	0.014	0.014	0.000	0.000	0.000	0.000
32	A	51	ARG	1	0.806	0.896	14.081	37.203	37.203	0.000	0.000	0.000	0.000
33	A	52	TYR	0	-0.012	-0.032	16.377	2.324	2.324	0.000	0.000	0.000	0.000
34	A	53	MET	0	-0.057	-0.012	19.218	-0.666	-0.666	0.000	0.000	0.000	0.000
35	A	54	VAL	0	0.033	0.021	21.518	1.139	1.139	0.000	0.000	0.000	0.000
36	A	55	GLY	0	0.009	-0.022	24.023	-0.127	-0.127	0.000	0.000	0.000	0.000
37	A	56	VAL	0	-0.011	-0.007	27.482	0.000	0.000	0.000	0.000	0.000	0.000
38	A	57	ASP	-1	-0.876	-0.928	30.915	-16.978	-16.978	0.000	0.000	0.000	0.000
39	A	58	PRO	0	0.003	-0.025	32.165	-0.434	-0.434	0.000	0.000	0.000	0.000
40	A	59	ALA	0	-0.046	-0.016	33.651	-0.082	-0.082	0.000	0.000	0.000	0.000
41	A	60	SER	0	-0.008	0.010	30.321	-0.213	-0.213	0.000	0.000	0.000	0.000
42	A	61	GLU	-1	-0.908	-0.970	31.330	-18.638	-18.638	0.000	0.000	0.000	0.000
43	A	62	GLY	0	0.051	0.027	27.525	-0.279	-0.279	0.000	0.000	0.000	0.000
44	A	63	LEU	0	-0.023	-0.006	26.215	-0.791	-0.791	0.000	0.000	0.000	0.000
45	A	64	ALA	0	-0.006	-0.002	27.933	-0.206	-0.206	0.000	0.000	0.000	0.000
46	A	65	ARG	1	0.866	0.935	26.169	20.946	20.946	0.000	0.000	0.000	0.000
47	A	66	ALA	0	0.073	0.030	23.756	-0.339	-0.339	0.000	0.000	0.000	0.000
48	A	67	ARG	1	0.948	0.981	24.795	20.599	20.599	0.000	0.000	0.000	0.000
49	A	68	LYS	1	0.856	0.932	27.115	20.223	20.223	0.000	0.000	0.000	0.000
50	A	69	LEU	0	-0.062	-0.035	23.101	0.535	0.535	0.000	0.000	0.000	0.000
51	A	70	GLY	0	0.012	0.016	22.547	-1.074	-1.074	0.000	0.000	0.000	0.000
52	A	71	VAL	0	-0.029	0.003	19.787	-0.637	-0.637	0.000	0.000	0.000	0.000
53	A	72	GLU	-1	-0.897	-0.945	21.180	-23.791	-23.791	0.000	0.000	0.000	0.000
54	A	73	ALA	0	-0.004	-0.009	22.507	-0.550	-0.550	0.000	0.000	0.000	0.000
55	A	74	SER	0	0.018	0.015	25.242	1.266	1.266	0.000	0.000	0.000	0.000
56	A	75	ALA	0	-0.031	-0.026	26.963	-0.325	-0.325	0.000	0.000	0.000	0.000
57	A	76	GLU	-1	-0.927	-0.963	28.538	-19.010	-19.010	0.000	0.000	0.000	0.000
58	A	77	GLY	0	-0.015	-0.010	26.850	-0.118	-0.118	0.000	0.000	0.000	0.000
59	A	78	VAL	0	0.008	-0.017	22.157	-0.442	-0.442	0.000	0.000	0.000	0.000
60	A	79	ASP	-1	-0.834	-0.891	23.699	-21.874	-21.874	0.000	0.000	0.000	0.000
61	A	80	TRP	0	0.084	0.043	22.023	-1.000	-1.000	0.000	0.000	0.000	0.000
62	A	81	LEU	0	-0.040	-0.022	18.204	-0.456	-0.456	0.000	0.000	0.000	0.000
63	A	82	LEU	0	-0.043	-0.030	19.292	-1.246	-1.246	0.000	0.000	0.000	0.000
64	A	83	GLU	-1	-0.962	-0.974	21.585	-21.288	-21.288	0.000	0.000	0.000	0.000
65	A	84	GLN	0	-0.078	-0.030	19.643	0.393	0.393	0.000	0.000	0.000	0.000
66	A	85	ASP	-1	-0.927	-0.962	19.587	-26.180	-26.180	0.000	0.000	0.000	0.000
67	A	86	GLU	-1	-0.952	-0.954	15.471	-35.002	-35.002	0.000	0.000	0.000	0.000
68	A	87	LEU	0	0.029	0.029	15.160	-0.144	-0.144	0.000	0.000	0.000	0.000
69	A	88	PRO	0	-0.060	-0.024	12.609	-1.687	-1.687	0.000	0.000	0.000	0.000
70	A	89	ASP	-1	-0.805	-0.898	7.642	-59.413	-59.413	0.000	0.000	0.000	0.000
71	A	90	LEU	0	-0.032	-0.017	8.355	0.142	0.142	0.000	0.000	0.000	0.000
72	A	91	VAL	0	-0.003	-0.002	11.504	2.924	2.924	0.000	0.000	0.000	0.000
73	A	92	PHE	0	0.014	0.013	12.311	-0.312	-0.312	0.000	0.000	0.000	0.000
74	A	93	GLU	-1	-0.727	-0.804	17.370	-24.518	-24.518	0.000	0.000	0.000	0.000
75	A	94	ALA	0	-0.012	-0.014	20.995	0.097	0.097	0.000	0.000	0.000	0.000
76	A	95	THR	0	-0.058	-0.046	24.072	1.141	1.141	0.000	0.000	0.000	0.000
77	A	96	SER	0	-0.032	-0.037	26.902	1.094	1.094	0.000	0.000	0.000	0.000
78	A	97	ALA	0	0.106	0.062	27.648	-0.423	-0.423	0.000	0.000	0.000	0.000
79	A	98	LYS	1	0.957	0.966	27.995	18.070	18.070	0.000	0.000	0.000	0.000
80	A	99	ALA	0	-0.067	-0.015	27.620	0.267	0.267	0.000	0.000	0.000	0.000
81	A	100	HIS	0	0.051	0.017	19.626	-0.857	-0.857	0.000	0.000	0.000	0.000
82	A	101	LEU	0	0.005	-0.005	23.951	-0.530	-0.530	0.000	0.000	0.000	0.000
83	A	102	ALA	0	-0.057	-0.018	25.997	0.019	0.019	0.000	0.000	0.000	0.000
84	A	103	ASN	0	-0.046	-0.046	22.647	0.397	0.397	0.000	0.000	0.000	0.000
85	A	104	ALA	0	0.017	0.015	20.217	-0.882	-0.882	0.000	0.000	0.000	0.000
86	A	105	PRO	0	-0.034	-0.007	19.649	-1.276	-1.276	0.000	0.000	0.000	0.000
87	A	106	ARG	1	0.888	0.917	20.423	22.555	22.555	0.000	0.000	0.000	0.000
88	A	107	TYR	0	-0.024	-0.033	16.531	-0.243	-0.243	0.000	0.000	0.000	0.000
89	A	108	ALA	0	0.024	0.018	15.836	-1.498	-1.498	0.000	0.000	0.000	0.000
90	A	109	GLU	-1	-1.000	-1.010	16.385	-25.990	-25.990	0.000	0.000	0.000	0.000
91	A	110	ALA	0	-0.032	-0.008	17.111	0.249	0.249	0.000	0.000	0.000	0.000
92	A	111	GLY	0	-0.034	-0.013	13.168	-1.096	-1.096	0.000	0.000	0.000	0.000
93	A	112	ILE	0	-0.060	-0.014	11.564	-2.983	-2.983	0.000	0.000	0.000	0.000
94	A	113	THR	0	-0.003	0.001	9.679	1.033	1.033	0.000	0.000	0.000	0.000
95	A	114	ALA	0	-0.028	-0.027	11.957	0.206	0.206	0.000	0.000	0.000	0.000
96	A	115	ILE	0	-0.001	0.000	12.268	-0.394	-0.394	0.000	0.000	0.000	0.000
97	A	116	ASP	-1	-0.720	-0.841	16.453	-25.452	-25.452	0.000	0.000	0.000	0.000
98	A	117	LEU	0	-0.040	-0.037	18.637	0.023	0.023	0.000	0.000	0.000	0.000
99	A	118	THR	0	-0.119	-0.079	22.130	1.808	1.808	0.000	0.000	0.000	0.000
100	A	119	PRO	0	0.009	-0.017	25.065	-0.574	-0.574	0.000	0.000	0.000	0.000
101	A	120	ALA	0	-0.055	-0.017	24.557	0.560	0.560	0.000	0.000	0.000	0.000
102	A	121	ALA	0	-0.037	-0.011	23.791	0.345	0.345	0.000	0.000	0.000	0.000
103	A	122	VAL	0	-0.003	-0.001	20.909	0.274	0.274	0.000	0.000	0.000	0.000
104	A	123	GLY	0	0.021	0.029	18.911	-0.252	-0.252	0.000	0.000	0.000	0.000
105	A	124	PRO	0	-0.029	-0.018	17.388	1.419	1.419	0.000	0.000	0.000	0.000
106	A	125	LEU	0	0.008	0.012	19.460	-0.870	-0.870	0.000	0.000	0.000	0.000
107	A	126	VAL	0	0.007	0.011	15.933	-0.336	-0.336	0.000	0.000	0.000	0.000
108	A	127	CYS	0	-0.029	-0.011	18.551	1.260	1.260	0.000	0.000	0.000	0.000
109	A	128	PRO	0	-0.016	-0.004	14.192	-0.558	-0.558	0.000	0.000	0.000	0.000
110	A	129	PRO	0	-0.002	0.001	14.739	-1.860	-1.860	0.000	0.000	0.000	0.000
111	A	130	VAL	0	-0.060	-0.022	16.583	1.153	1.153	0.000	0.000	0.000	0.000
112	A	131	ASN	0	0.047	-0.003	17.877	-0.633	-0.633	0.000	0.000	0.000	0.000
113	A	132	LEU	0	0.023	0.019	11.243	-0.206	-0.206	0.000	0.000	0.000	0.000
114	A	133	THR	0	-0.005	-0.015	11.232	-2.392	-2.392	0.000	0.000	0.000	0.000
115	A	134	GLU	-1	-0.920	-0.949	12.146	-35.417	-35.417	0.000	0.000	0.000	0.000
116	A	135	HIS	0	-0.059	-0.039	13.943	0.361	0.361	0.000	0.000	0.000	0.000
117	A	136	LEU	0	-0.037	-0.014	7.799	-0.250	-0.250	0.000	0.000	0.000	0.000
118	A	137	ASP	-1	-0.924	-0.953	7.817	-66.451	-66.451	0.000	0.000	0.000	0.000
119	A	138	ALA	0	-0.044	-0.017	9.937	3.407	3.407	0.000	0.000	0.000	0.000
120	A	139	PRO	0	0.003	0.002	12.259	-1.413	-1.413	0.000	0.000	0.000	0.000
121	A	140	ASN	0	-0.024	-0.034	13.293	1.418	1.418	0.000	0.000	0.000	0.000
122	A	141	VAL	0	0.034	0.029	14.282	0.253	0.253	0.000	0.000	0.000	0.000
123	A	142	ASN	0	-0.016	-0.013	17.031	0.777	0.777	0.000	0.000	0.000	0.000
124	A	143	MET	0	-0.001	0.014	17.369	-0.898	-0.898	0.000	0.000	0.000	0.000
125	A	144	ILE	0	-0.015	0.007	20.544	1.111	1.111	0.000	0.000	0.000	0.000
126	A	145	THR	0	-0.006	-0.019	23.947	0.758	0.758	0.000	0.000	0.000	0.000
127	A	146	CYS	0	-0.039	-0.020	25.288	-0.328	-0.328	0.000	0.000	0.000	0.000
128	A	147	GLY	0	0.051	0.020	26.081	-0.292	-0.292	0.000	0.000	0.000	0.000
129	A	148	GLY	0	0.034	0.035	26.122	0.120	0.120	0.000	0.000	0.000	0.000
130	A	149	GLN	0	0.009	-0.028	20.275	-0.946	-0.946	0.000	0.000	0.000	0.000
131	A	150	ALA	0	-0.015	0.004	23.171	-0.551	-0.551	0.000	0.000	0.000	0.000
132	A	151	THR	0	-0.045	-0.040	25.860	0.266	0.266	0.000	0.000	0.000	0.000
133	A	152	ILE	0	0.034	0.019	23.561	0.474	0.474	0.000	0.000	0.000	0.000
134	A	153	PRO	0	0.041	0.012	21.601	0.064	0.064	0.000	0.000	0.000	0.000
135	A	154	ILE	0	-0.006	0.001	23.551	0.230	0.230	0.000	0.000	0.000	0.000
136	A	155	VAL	0	-0.010	-0.017	26.998	0.552	0.552	0.000	0.000	0.000	0.000
137	A	156	HIS	0	0.070	0.039	20.346	0.496	0.496	0.000	0.000	0.000	0.000
138	A	157	ALA	0	-0.017	0.000	24.888	0.033	0.033	0.000	0.000	0.000	0.000
139	A	158	VAL	0	0.011	0.018	25.810	0.567	0.567	0.000	0.000	0.000	0.000
140	A	159	SER	0	-0.031	-0.040	27.109	0.127	0.127	0.000	0.000	0.000	0.000
141	A	160	ARG	1	0.844	0.939	20.417	27.620	27.620	0.000	0.000	0.000	0.000
142	A	161	VAL	0	-0.045	-0.012	26.215	-0.094	-0.094	0.000	0.000	0.000	0.000
143	A	162	VAL	0	-0.027	-0.020	29.229	0.780	0.780	0.000	0.000	0.000	0.000
144	A	163	PRO	0	-0.002	-0.012	31.673	-0.339	-0.339	0.000	0.000	0.000	0.000
145	A	164	VAL	0	0.040	0.034	31.265	0.565	0.565	0.000	0.000	0.000	0.000
146	A	165	ALA	0	-0.025	-0.011	33.855	-0.140	-0.140	0.000	0.000	0.000	0.000
147	A	166	TYR	0	-0.097	-0.089	36.498	0.169	0.169	0.000	0.000	0.000	0.000
148	A	167	ALA	0	0.055	0.035	32.558	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	168	GLU	-1	-0.903	-0.924	34.568	-16.037	-16.037	0.000	0.000	0.000	0.000
150	A	169	ILE	0	0.012	0.013	30.862	0.032	0.032	0.000	0.000	0.000	0.000
151	A	170	VAL	0	-0.026	-0.029	34.187	0.432	0.432	0.000	0.000	0.000	0.000
152	A	171	ALA	0	0.066	0.049	32.407	-0.144	-0.144	0.000	0.000	0.000	0.000
153	A	172	ALA	0	-0.018	-0.019	34.269	0.585	0.585	0.000	0.000	0.000	0.000
154	A	173	ILE	0	0.035	0.010	32.674	-0.378	-0.378	0.000	0.000	0.000	0.000
155	A	174	ALA	0	0.064	0.044	35.584	0.633	0.633	0.000	0.000	0.000	0.000
156	A	175	SER	0	0.022	-0.006	36.732	-0.417	-0.417	0.000	0.000	0.000	0.000
157	A	176	ARG	1	0.839	0.898	37.898	15.653	15.653	0.000	0.000	0.000	0.000
158	A	177	SER	0	-0.029	-0.012	32.570	-0.353	-0.353	0.000	0.000	0.000	0.000
159	A	178	ALA	0	0.024	0.030	33.108	-0.567	-0.567	0.000	0.000	0.000	0.000
160	A	179	GLY	0	0.051	0.032	33.923	0.551	0.551	0.000	0.000	0.000	0.000
161	A	180	PRO	0	0.019	-0.008	35.164	0.136	0.136	0.000	0.000	0.000	0.000
162	A	181	GLY	0	0.026	0.012	33.572	0.220	0.220	0.000	0.000	0.000	0.000
163	A	182	THR	0	0.020	0.010	32.277	-0.116	-0.116	0.000	0.000	0.000	0.000
164	A	183	ARG	1	0.841	0.899	34.515	16.227	16.227	0.000	0.000	0.000	0.000
165	A	184	ALA	0	-0.033	-0.008	37.500	0.352	0.352	0.000	0.000	0.000	0.000
166	A	185	ASN	0	-0.016	-0.004	34.421	0.486	0.486	0.000	0.000	0.000	0.000
167	A	186	ILE	0	0.005	0.004	35.293	-0.449	-0.449	0.000	0.000	0.000	0.000
168	A	187	ASP	-1	-0.876	-0.936	36.655	-15.981	-15.981	0.000	0.000	0.000	0.000
169	A	188	GLU	-1	-0.831	-0.907	31.962	-19.830	-19.830	0.000	0.000	0.000	0.000
170	A	189	PHE	0	-0.024	-0.006	29.909	-0.671	-0.671	0.000	0.000	0.000	0.000
171	A	190	THR	0	-0.092	-0.048	32.394	-0.358	-0.358	0.000	0.000	0.000	0.000
172	A	191	GLU	-1	-0.901	-0.954	34.282	-17.474	-17.474	0.000	0.000	0.000	0.000
173	A	192	THR	0	0.010	-0.004	28.119	-0.407	-0.407	0.000	0.000	0.000	0.000
174	A	193	THR	0	-0.035	-0.031	28.833	-0.994	-0.994	0.000	0.000	0.000	0.000
175	A	194	ALA	0	-0.041	-0.008	30.056	-0.336	-0.336	0.000	0.000	0.000	0.000
176	A	195	ALA	0	0.062	0.024	30.569	-0.206	-0.206	0.000	0.000	0.000	0.000
177	A	196	ALA	0	0.024	0.015	25.812	-0.542	-0.542	0.000	0.000	0.000	0.000
178	A	197	ILE	0	-0.023	-0.011	26.867	-0.661	-0.661	0.000	0.000	0.000	0.000
179	A	198	GLU	-1	-0.889	-0.937	29.217	-19.178	-19.178	0.000	0.000	0.000	0.000
180	A	199	GLN	0	-0.055	-0.037	26.473	-0.793	-0.793	0.000	0.000	0.000	0.000
181	A	200	VAL	0	-0.023	0.001	21.708	-0.929	-0.929	0.000	0.000	0.000	0.000
182	A	201	GLY	0	-0.021	-0.008	23.946	-0.606	-0.606	0.000	0.000	0.000	0.000
183	A	202	GLY	0	0.048	0.040	26.350	0.055	0.055	0.000	0.000	0.000	0.000
184	A	203	ALA	0	-0.038	-0.015	27.905	0.654	0.654	0.000	0.000	0.000	0.000
185	A	204	ALA	0	-0.037	-0.024	31.527	-0.064	-0.064	0.000	0.000	0.000	0.000
186	A	205	ARG	1	0.890	0.941	34.354	16.746	16.746	0.000	0.000	0.000	0.000
187	A	206	GLY	0	0.036	0.022	33.491	-0.156	-0.156	0.000	0.000	0.000	0.000
188	A	207	LYS	1	0.876	0.942	34.427	16.523	16.523	0.000	0.000	0.000	0.000
189	A	208	ALA	0	0.048	0.030	32.887	-0.381	-0.381	0.000	0.000	0.000	0.000
190	A	209	ILE	0	-0.046	-0.019	34.984	0.558	0.558	0.000	0.000	0.000	0.000
191	A	210	ILE	0	0.019	0.011	33.552	-0.408	-0.408	0.000	0.000	0.000	0.000
192	A	211	ILE	0	-0.032	-0.011	36.881	0.560	0.560	0.000	0.000	0.000	0.000
193	A	212	LEU	0	0.000	-0.001	37.548	-0.366	-0.366	0.000	0.000	0.000	0.000
194	A	213	ASN	0	0.042	0.012	39.599	0.745	0.745	0.000	0.000	0.000	0.000
195	A	214	PRO	0	-0.043	-0.031	40.893	-0.339	-0.339	0.000	0.000	0.000	0.000
196	A	215	VAL	0	-0.018	0.007	41.735	0.220	0.220	0.000	0.000	0.000	0.000
197	A	216	GLU	-1	-0.768	-0.868	42.227	-15.469	-15.469	0.000	0.000	0.000	0.000
198	A	217	PRO	0	-0.020	-0.017	40.665	0.321	0.321	0.000	0.000	0.000	0.000
199	A	218	PRO	0	-0.044	-0.019	37.524	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	219	MET	0	-0.050	-0.011	36.504	-0.045	-0.045	0.000	0.000	0.000	0.000
201	A	220	ILE	0	-0.004	-0.010	32.241	-0.270	-0.270	0.000	0.000	0.000	0.000
202	A	221	MET	0	-0.025	0.022	27.949	0.567	0.567	0.000	0.000	0.000	0.000
203	A	222	ARG	1	0.811	0.892	32.646	17.420	17.420	0.000	0.000	0.000	0.000
204	A	223	ASP	-1	-0.785	-0.900	30.466	-20.504	-20.504	0.000	0.000	0.000	0.000
205	A	224	THR	0	-0.046	-0.022	32.999	0.280	0.280	0.000	0.000	0.000	0.000
206	A	225	VAL	0	0.030	0.010	30.099	-0.102	-0.102	0.000	0.000	0.000	0.000
207	A	226	TYR	0	-0.014	-0.006	33.523	0.356	0.356	0.000	0.000	0.000	0.000
208	A	227	CYS	0	-0.008	0.001	32.321	-0.639	-0.639	0.000	0.000	0.000	0.000
209	A	228	ALA	0	-0.007	-0.003	35.034	0.385	0.385	0.000	0.000	0.000	0.000
210	A	229	ILE	0	-0.002	-0.002	34.850	-0.483	-0.483	0.000	0.000	0.000	0.000
211	A	230	PRO	0	0.018	0.006	36.696	0.521	0.521	0.000	0.000	0.000	0.000
212	A	231	PRO	0	-0.037	-0.033	39.655	-0.091	-0.091	0.000	0.000	0.000	0.000
213	A	232	ASP	-1	-0.926	-0.958	41.066	-15.346	-15.346	0.000	0.000	0.000	0.000
214	A	233	ALA	0	-0.017	-0.002	36.155	-0.202	-0.202	0.000	0.000	0.000	0.000
215	A	234	ASP	-1	-0.840	-0.916	34.279	-17.912	-17.912	0.000	0.000	0.000	0.000
216	A	235	THR	0	0.026	0.003	34.261	-0.430	-0.430	0.000	0.000	0.000	0.000
217	A	236	ASP	-1	-0.921	-0.929	34.264	-17.374	-17.374	0.000	0.000	0.000	0.000
218	A	237	ALA	0	-0.023	-0.016	30.547	-0.655	-0.655	0.000	0.000	0.000	0.000
219	A	238	ILE	0	-0.015	-0.017	29.459	-0.818	-0.818	0.000	0.000	0.000	0.000
220	A	239	THR	0	-0.022	-0.018	29.745	-0.526	-0.526	0.000	0.000	0.000	0.000
221	A	240	ALA	0	0.059	0.039	27.882	-0.530	-0.530	0.000	0.000	0.000	0.000
222	A	241	SER	0	-0.012	-0.004	25.300	-1.387	-1.387	0.000	0.000	0.000	0.000
223	A	242	ILE	0	-0.010	-0.022	24.872	-0.983	-0.983	0.000	0.000	0.000	0.000
224	A	243	GLU	-1	-0.949	-0.982	25.854	-21.069	-21.069	0.000	0.000	0.000	0.000
225	A	244	GLU	-1	-0.964	-0.985	21.877	-26.423	-26.423	0.000	0.000	0.000	0.000
226	A	245	MET	0	-0.022	0.012	20.470	-1.617	-1.617	0.000	0.000	0.000	0.000
227	A	246	VAL	0	-0.041	-0.023	21.690	-0.787	-0.787	0.000	0.000	0.000	0.000
228	A	247	ALA	0	-0.024	-0.015	21.958	-0.411	-0.411	0.000	0.000	0.000	0.000
229	A	248	GLU	-1	-0.976	-0.988	15.454	-37.715	-37.715	0.000	0.000	0.000	0.000
230	A	249	VAL	0	0.007	-0.011	17.971	-1.451	-1.451	0.000	0.000	0.000	0.000
231	A	250	ALA	0	-0.006	0.003	20.108	-0.484	-0.484	0.000	0.000	0.000	0.000
232	A	251	ARG	1	0.869	0.934	15.729	33.496	33.496	0.000	0.000	0.000	0.000
233	A	252	TYR	0	0.035	0.017	16.068	-1.803	-1.803	0.000	0.000	0.000	0.000
234	A	253	VAL	0	-0.019	-0.011	17.988	0.748	0.748	0.000	0.000	0.000	0.000
235	A	254	PRO	0	0.031	0.015	21.082	1.054	1.054	0.000	0.000	0.000	0.000
236	A	255	GLY	0	-0.034	-0.008	23.530	0.932	0.932	0.000	0.000	0.000	0.000
237	A	256	TYR	0	-0.024	-0.030	24.194	1.005	1.005	0.000	0.000	0.000	0.000
238	A	257	THR	0	-0.035	-0.020	26.147	0.043	0.043	0.000	0.000	0.000	0.000
239	A	258	LEU	0	0.070	0.032	28.837	0.276	0.276	0.000	0.000	0.000	0.000
240	A	259	ARG	1	0.807	0.880	31.072	17.438	17.438	0.000	0.000	0.000	0.000
241	A	260	THR	0	-0.068	-0.033	34.514	0.606	0.606	0.000	0.000	0.000	0.000
242	A	261	GLU	-1	-0.858	-0.915	34.158	-16.940	-16.940	0.000	0.000	0.000	0.000
243	A	262	PRO	0	-0.012	-0.013	32.154	0.386	0.386	0.000	0.000	0.000	0.000
244	A	263	GLN	0	-0.050	-0.014	34.948	0.776	0.776	0.000	0.000	0.000	0.000
245	A	264	TYR	0	0.040	-0.006	33.848	-0.232	-0.232	0.000	0.000	0.000	0.000
246	A	265	ASP	-1	-0.916	-0.952	39.903	-14.178	-14.178	0.000	0.000	0.000	0.000
247	A	266	GLN	0	0.001	-0.022	42.603	-0.024	-0.024	0.000	0.000	0.000	0.000
248	A	267	PRO	0	-0.018	-0.009	45.148	0.087	0.087	0.000	0.000	0.000	0.000
249	A	268	ARG	1	0.931	0.974	46.720	13.630	13.630	0.000	0.000	0.000	0.000
250	A	269	ASP	-1	-0.873	-0.928	48.279	-12.467	-12.467	0.000	0.000	0.000	0.000
251	A	270	ILE	0	-0.078	-0.046	48.033	-0.050	-0.050	0.000	0.000	0.000	0.000
252	A	271	TRP	0	0.009	-0.001	44.093	-0.177	-0.177	0.000	0.000	0.000	0.000
253	A	272	LYS	1	0.922	0.953	45.217	12.651	12.651	0.000	0.000	0.000	0.000
254	A	273	GLY	0	0.021	0.013	46.866	-0.061	-0.061	0.000	0.000	0.000	0.000
255	A	274	MET	0	-0.035	-0.009	41.552	-0.230	-0.230	0.000	0.000	0.000	0.000
256	A	275	ALA	0	0.017	0.023	41.498	0.280	0.280	0.000	0.000	0.000	0.000
257	A	276	ARG	1	0.864	0.925	38.769	15.040	15.040	0.000	0.000	0.000	0.000
258	A	277	VAL	0	0.060	0.048	33.566	0.248	0.248	0.000	0.000	0.000	0.000
259	A	278	ALA	0	-0.044	-0.030	36.465	-0.080	-0.080	0.000	0.000	0.000	0.000
260	A	279	VAL	0	0.048	0.033	30.456	0.147	0.147	0.000	0.000	0.000	0.000
261	A	280	PHE	0	-0.009	-0.011	33.859	0.118	0.118	0.000	0.000	0.000	0.000
262	A	281	LEU	0	0.074	0.044	28.336	-0.045	-0.045	0.000	0.000	0.000	0.000
263	A	282	GLU	-1	-0.907	-0.938	31.228	-17.317	-17.317	0.000	0.000	0.000	0.000
264	A	283	VAL	0	0.004	0.018	26.567	-0.583	-0.583	0.000	0.000	0.000	0.000
265	A	284	ARG	1	0.864	0.922	29.047	19.466	19.466	0.000	0.000	0.000	0.000
266	A	285	GLY	0	0.041	0.015	26.428	-0.755	-0.755	0.000	0.000	0.000	0.000
267	A	286	ASN	0	-0.056	-0.052	23.790	0.636	0.636	0.000	0.000	0.000	0.000
268	A	287	GLY	0	-0.057	-0.023	25.874	0.411	0.411	0.000	0.000	0.000	0.000
269	A	288	ASP	-1	-0.773	-0.823	22.795	-26.315	-26.315	0.000	0.000	0.000	0.000
270	A	289	TYR	0	-0.018	-0.012	25.974	0.478	0.478	0.000	0.000	0.000	0.000
271	A	290	LEU	0	-0.030	-0.008	26.931	1.080	1.080	0.000	0.000	0.000	0.000
272	A	291	PRO	0	0.004	-0.007	29.148	-0.228	-0.228	0.000	0.000	0.000	0.000
273	A	292	PRO	0	0.045	0.015	29.895	-0.138	-0.138	0.000	0.000	0.000	0.000
274	A	293	TRP	0	0.005	0.004	30.985	-0.272	-0.272	0.000	0.000	0.000	0.000
275	A	294	ALA	0	-0.028	-0.011	29.935	0.221	0.221	0.000	0.000	0.000	0.000
276	A	295	GLY	0	0.038	0.020	27.897	-0.772	-0.772	0.000	0.000	0.000	0.000
277	A	296	ASN	0	0.038	-0.003	26.899	-0.929	-0.929	0.000	0.000	0.000	0.000
278	A	297	LEU	0	-0.016	-0.021	26.229	-0.599	-0.599	0.000	0.000	0.000	0.000
279	A	298	ASP	-1	-0.836	-0.888	24.011	-26.357	-26.357	0.000	0.000	0.000	0.000
280	A	299	ILE	0	0.062	0.027	22.201	-1.204	-1.204	0.000	0.000	0.000	0.000
281	A	300	MET	0	-0.036	-0.002	21.279	-1.251	-1.251	0.000	0.000	0.000	0.000
282	A	301	THR	0	-0.038	-0.039	20.145	-1.476	-1.476	0.000	0.000	0.000	0.000
283	A	302	ALA	0	0.018	0.008	18.148	-1.851	-1.851	0.000	0.000	0.000	0.000
284	A	303	ALA	0	-0.001	0.004	16.669	-2.201	-2.201	0.000	0.000	0.000	0.000
285	A	304	ALA	0	0.026	-0.005	15.790	-2.216	-2.216	0.000	0.000	0.000	0.000
286	A	305	ALA	0	0.016	0.005	14.077	-2.608	-2.608	0.000	0.000	0.000	0.000
287	A	306	ARG	1	0.938	0.982	9.590	47.180	47.180	0.000	0.000	0.000	0.000
288	A	307	VAL	0	0.015	-0.007	11.267	-3.719	-3.719	0.000	0.000	0.000	0.000
289	A	308	GLY	0	0.030	0.009	10.330	-4.129	-4.129	0.000	0.000	0.000	0.000
290	A	309	GLU	-1	-0.880	-0.924	8.018	-55.104	-55.104	0.000	0.000	0.000	0.000
291	A	310	LEU	0	-0.037	-0.021	6.256	-10.387	-10.387	0.000	0.000	0.000	0.000
292	A	311	LEU	0	-0.001	0.005	6.149	-9.524	-9.524	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:HIS)